2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N,N-diethylacetamide

C18H21N5OS — CID 665455

IUPAC2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1ncnc2c1cnn2Cc1ccccc1
InChIInChI=1S/C18H21N5OS/c1-3-22(4-2)16(24)12-25-18-15-10-21-23(17(15)19-13-20-18)11-14-8-6-5-7-9-14/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyPCHXSVIQXMGUGR-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.84
Rot. Bonds7

About 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N,N-diethylacetamide

2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N,N-diethylacetamide (PubChem CID 665455) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N,N-diethylacetamide
PubChem CID665455
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1ncnc2c1cnn2Cc1ccccc1
InChIInChI=1S/C18H21N5OS/c1-3-22(4-2)16(24)12-25-18-15-10-21-23(17(15)19-13-20-18)11-14-8-6-5-7-9-14/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyPCHXSVIQXMGUGR-UHFFFAOYSA-N
XLogP2.84
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-Benzylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl-3,3-dimethylbutan-2-one
CID 2044932
3,3-Dimethyl-1-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylbutan-2-one
CID 2653436
N-tert-butyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 859496
4-Isopropylsulfanyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
CID 864540
Methyl 2-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetate
CID 7199975
[2-(1-p-Tolyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-acetylamino]-acetic acid ethyl ester
CID 654950
ethyl N-{[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetyl}glycinate
CID 665742
4-{[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]methyl}benzonitrile
CID 665854
4-Benzylsulfanyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
CID 864620
1-Benzyl-4-(4-methyl-benzylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 2045154
N-(4-Acetylamino-phenyl)-2-(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-acetamide
CID 3652913
1-(Phenylmethyl)-4-(phenylmethylthio)pyrazolo[3,4-d]pyrimidine
CID 3842823

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N,N-diethylacetamide (CID 665455) is 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSc1ncnc2c1cnn2Cc1ccccc1.
What is the InChIKey of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N,N-diethylacetamide?
The InChIKey is PCHXSVIQXMGUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-3-22(4-2)16(24)12-25-18-15-10-21-23(17(15)19-13-20-18)11-14-8-6-5-7-9-14/h5-10,13H,3-4,11-12H2,1-2H3.
What are the key properties of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N,N-diethylacetamide?
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N,N-diethylacetamide has a molecular weight of 355.47 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 665455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).